(Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C25H27BrN6O2 — CID 145161415

About (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

(Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 145161415) has the molecular formula C25H27BrN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
• PubChem CID: 145161415
• Molecular Formula: C25H27BrN6O2
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.14
• IUPAC Name: (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
• SMILES: O=C(/C=C\Br)N1CCCCC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1N
• InChI: InChI=1S/C17H15N5O.C8H12BrNO/c18-15(14-16(19)21-10-22-17(14)20)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;9-5-4-8(11)10-6-2-1-3-7-10/h1-10,18H,(H4,19,20,21,22);4-5H,1-3,6-7H2/b18-15+;5-4-
• InChIKey: ZIXSEQWXFGOURC-QDVHOOBDSA-N
• XLogP: 4.76
• TPSA: 131.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The IUPAC name of (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 145161415) is (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

What is the SMILES notation for (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The canonical SMILES for (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is O=C(/C=C\Br)N1CCCCC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1N.

What is the InChIKey of (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The InChIKey is ZIXSEQWXFGOURC-QDVHOOBDSA-N. The full InChI is InChI=1S/C17H15N5O.C8H12BrNO/c18-15(14-16(19)21-10-22-17(14)20)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;9-5-4-8(11)10-6-2-1-3-7-10/h1-10,18H,(H4,19,20,21,22);4-5H,1-3,6-7H2/b18-15+;5-4-.

What are the key properties of (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

(Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 523.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145161415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).